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SID26736105 ID: ALA1570441
Chembl Id: CHEMBL1570441
Cas Number: 1177148-36-5
PubChem CID: 16749996
Max Phase: Preclinical
Molecular Formula: C16H14N2O2S
Molecular Weight: 298.37
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: CN(C)C(=O)c1cccc(-n2sc3ccccc3c2=O)c1
Standard InChI: InChI=1S/C16H14N2O2S/c1-17(2)15(19)11-6-5-7-12(10-11)18-16(20)13-8-3-4-9-14(13)21-18/h3-10H,1-2H3
Standard InChI Key: TUPPZGFKINLCEX-UHFFFAOYSA-N
Associated Targets(Human) Associated Targets(non-human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: No
Drug Indications MESH ID MESH Heading EFO IDs EFO Terms Max Phase for Indication References
Mechanisms of Action Mechanism of Action Action Type target ID Target Name Target Type Target Organism Binding Site Name References
Calculated Properties Molecular Weight: 298.37Molecular Weight (Monoisotopic): 298.0776AlogP: 2.75#Rotatable Bonds: 2Polar Surface Area: 42.31Molecular Species: NEUTRALHBA: 4HBD: ┄#RO5 Violations: ┄HBA (Lipinski): 4HBD (Lipinski): ┄#RO5 Violations (Lipinski): ┄CX Acidic pKa: ┄CX Basic pKa: ┄CX LogP: 2.54CX LogD: 2.54Aromatic Rings: 3Heavy Atoms: 21QED Weighted: 0.73Np Likeness Score: -1.62
References 1. PubChem BioAssay data set, 2. PubChem BioAssay data set, 3. Bravo Y, Teriete P, Dhanya RP, Dahl R, Lee PS, Kiffer-Moreira T, Ganji SR, Sergienko E, Smith LH, Farquharson C, Millán JL, Cosford ND.. (2014) Design, synthesis and evaluation of benzoisothiazolones as selective inhibitors of PHOSPHO1., 24 (17): [PMID:25124115 ] [10.1016/j.bmcl.2014.07.013 ]
